#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100561
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C26 H37 Mo1 O3 P1 S1'
_chemical_formula_sum            'C26 H37 Mo O3 P S'
_chemical_formula_weight         556.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9000(18)
_cell_length_b                   23.129(5)
_cell_length_c                   13.248(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2717.8(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.36
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.250898(13) 0.074905(5) 0.646784(8) 0.02180(4) Uani 1 1 d . . .
C11 C 0.3110(3) 0.07569(7) 0.50832(13) 0.0443(5) Uani 1 1 d . . .
O11 O 0.3479(2) 0.07322(7) 0.42684(10) 0.0698(5) Uani 1 1 d . . .
C12 C 0.0545(2) 0.06778(7) 0.56725(15) 0.0431(5) Uani 1 1 d . . .
O12 O -0.05784(18) 0.06237(6) 0.51888(13) 0.0683(5) Uani 1 1 d . . .
C21 C 0.44826(16) 0.01544(6) 0.70808(11) 0.0258(3) Uani 1 1 d . . .
H21 H 0.5438 0.0189 0.6815 0.031 Uiso 1 1 calc R . .
C22 C 0.32749(17) -0.02027(6) 0.66944(12) 0.0285(3) Uani 1 1 d . . .
H22 H 0.3281 -0.0454 0.6128 0.034 Uiso 1 1 calc R . .
C23 C 0.20590(17) -0.01185(6) 0.73028(12) 0.0302(3) Uani 1 1 d . . .
H23 H 0.1099 -0.0299 0.7208 0.036 Uiso 1 1 calc R . .
C24 C 0.25202(17) 0.02818(6) 0.80798(11) 0.0274(3) Uani 1 1 d . . .
H24 H 0.1931 0.0411 0.8602 0.033 Uiso 1 1 calc R . .
C25 C 0.40074(16) 0.04520(6) 0.79388(10) 0.0251(3) Uani 1 1 d . . .
H25 H 0.4594 0.072 0.8347 0.03 Uiso 1 1 calc R . .
S1 S 0.38684(4) 0.169036(14) 0.66647(2) 0.02183(7) Uani 1 1 d . . .
C1 C 0.4049(2) 0.20432(8) 0.54518(12) 0.0384(4) Uani 1 1 d . . .
H1A H 0.3045 0.2133 0.5131 0.058 Uiso 1 1 calc R . .
H1B H 0.4574 0.1785 0.5011 0.058 Uiso 1 1 calc R . .
H1C H 0.4626 0.2402 0.556 0.058 Uiso 1 1 calc R . .
P3 P 0.14361(4) 0.169899(14) 0.67690(2) 0.01657(7) Uani 1 1 d . . .
O3 O 0.06487(11) 0.20902(4) 0.60021(7) 0.02197(19) Uani 1 1 d . . .
C31 C 0.13352(13) 0.18644(5) 0.81259(9) 0.0147(2) Uani 1 1 d . . .
C32 C 0.03940(14) 0.15074(5) 0.86807(10) 0.0169(2) Uani 1 1 d . . .
C33 C 0.08786(14) 0.13720(5) 0.96844(10) 0.0180(2) Uani 1 1 d . . .
H33 H 0.0259 0.1131 1.0057 0.022 Uiso 1 1 calc R . .
C34 C 0.22253(14) 0.15741(5) 1.01597(9) 0.0173(2) Uani 1 1 d . . .
C35 C 0.29588(14) 0.20110(5) 0.96650(9) 0.0165(2) Uani 1 1 d . . .
H35 H 0.3802 0.2196 1.0013 0.02 Uiso 1 1 calc R . .
C36 C 0.25035(13) 0.21878(5) 0.86767(9) 0.0146(2) Uani 1 1 d . . .
C41 C -0.12142(14) 0.12927(5) 0.83144(11) 0.0211(3) Uani 1 1 d . . .
C42 C -0.17932(16) 0.14831(7) 0.72464(12) 0.0300(3) Uani 1 1 d . . .
H42A H -0.1213 0.1288 0.6749 0.045 Uiso 1 1 calc R . .
H42B H -0.1676 0.1903 0.7184 0.045 Uiso 1 1 calc R . .
H42C H -0.2861 0.1381 0.7123 0.045 Uiso 1 1 calc R . .
C43 C -0.22907(16) 0.15639(7) 0.90409(14) 0.0348(4) Uani 1 1 d . . .
H43A H -0.2193 0.1986 0.9028 0.052 Uiso 1 1 calc R . .
H43B H -0.2029 0.1423 0.973 0.052 Uiso 1 1 calc R . .
H43C H -0.3332 0.1455 0.8824 0.052 Uiso 1 1 calc R . .
C44 C -0.13419(16) 0.06314(6) 0.83709(12) 0.0273(3) Uani 1 1 d . . .
H44A H -0.2399 0.0517 0.8232 0.041 Uiso 1 1 calc R . .
H44B H -0.0972 0.05 0.9049 0.041 Uiso 1 1 calc R . .
H44C H -0.0737 0.0455 0.7867 0.041 Uiso 1 1 calc R . .
C51 C 0.28873(16) 0.13484(6) 1.11919(10) 0.0213(3) Uani 1 1 d . . .
C52 C 0.1826(2) 0.09193(7) 1.16589(11) 0.0355(4) Uani 1 1 d . . .
H52A H 0.229 0.0785 1.2314 0.053 Uiso 1 1 calc R . .
H52B H 0.1645 0.0588 1.1204 0.053 Uiso 1 1 calc R . .
H52C H 0.0867 0.1111 1.1757 0.053 Uiso 1 1 calc R . .
C53 C 0.31836(16) 0.18533(6) 1.19356(10) 0.0235(3) Uani 1 1 d . . .
H53A H 0.3913 0.212 1.1672 0.035 Uiso 1 1 calc R . .
H53B H 0.3589 0.1703 1.2594 0.035 Uiso 1 1 calc R . .
H53C H 0.2237 0.2059 1.2015 0.035 Uiso 1 1 calc R . .
C54 C 0.43912(19) 0.10458(7) 1.10293(11) 0.0326(3) Uani 1 1 d . . .
H54A H 0.5069 0.132 1.0732 0.049 Uiso 1 1 calc R . .
H54B H 0.4203 0.0716 1.0571 0.049 Uiso 1 1 calc R . .
H54C H 0.4858 0.0909 1.1682 0.049 Uiso 1 1 calc R . .
C61 C 0.31619(14) 0.27756(5) 0.83546(9) 0.0162(2) Uani 1 1 d . . .
C62 C 0.25796(15) 0.30009(6) 0.73042(10) 0.0214(3) Uani 1 1 d . . .
H62A H 0.2881 0.3406 0.7236 0.032 Uiso 1 1 calc R . .
H62B H 0.1477 0.2972 0.7226 0.032 Uiso 1 1 calc R . .
H62C H 0.3009 0.2768 0.678 0.032 Uiso 1 1 calc R . .
C63 C 0.48973(14) 0.27778(6) 0.84474(10) 0.0205(3) Uani 1 1 d . . .
H63A H 0.5266 0.2492 0.798 0.031 Uiso 1 1 calc R . .
H63B H 0.5269 0.268 0.9143 0.031 Uiso 1 1 calc R . .
H63C H 0.5262 0.3163 0.8278 0.031 Uiso 1 1 calc R . .
C64 C 0.26296(16) 0.32226(6) 0.91159(10) 0.0225(3) Uani 1 1 d . . .
H64A H 0.3052 0.3603 0.8976 0.034 Uiso 1 1 calc R . .
H64B H 0.2973 0.3104 0.9807 0.034 Uiso 1 1 calc R . .
H64C H 0.1526 0.3244 0.9048 0.034 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C11 1.9529(19) . ?
Mo1 C12 1.9722(18) . ?
Mo1 C22 2.3166(14) . ?
Mo1 C21 2.3240(14) . ?
Mo1 C23 2.3415(16) . ?
Mo1 C25 2.3707(14) . ?
Mo1 C24 2.3928(15) . ?
Mo1 P3 2.4415(5) . ?
Mo1 S1 2.4939(5) . ?
C11 O11 1.155(2) . ?
C12 O12 1.149(2) . ?
C21 C22 1.417(2) . ?
C21 C25 1.423(2) . ?
C22 C23 1.415(2) . ?
C23 C24 1.420(2) . ?
C24 C25 1.408(2) . ?
S1 C1 1.8211(16) . ?
S1 P3 2.1805(6) . ?
P3 O3 1.4915(10) . ?
P3 C31 1.8473(13) . ?
C31 C32 1.4230(17) . ?
C31 C36 1.4311(16) . ?
C32 C33 1.3993(18) . ?
C32 C41 1.5545(17) . ?
C33 C34 1.3882(18) . ?
C34 C35 1.3955(17) . ?
C34 C51 1.5352(17) . ?
C35 C36 1.3994(17) . ?
C36 C61 1.5540(16) . ?
C41 C42 1.530(2) . ?
C41 C44 1.5360(18) . ?
C41 C43 1.546(2) . ?
C51 C52 1.535(2) . ?
C51 C53 1.5367(18) . ?
C51 C54 1.541(2) . ?
C61 C62 1.5355(17) . ?
C61 C63 1.5393(17) . ?
C61 C64 1.5456(18) . ?
